Relevant bibliographies by topics / Proton quantum mechanical tunneling

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  2. Dissertations / Theses
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Academic literature on the topic 'Proton quantum mechanical tunneling'

Author: Grafiati
Published: 4 June 2021
Last updated: 2 February 2022

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Journal articles on the topic "Proton quantum mechanical tunneling"

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Garashchuk, Sophya, Bing Gu, and James Mazzuca. "Calculation of the Quantum-Mechanical Tunneling in Bound Potentials." Journal of Theoretical Chemistry 2014 (April 24, 2014): 1–11. http://dx.doi.org/10.1155/2014/240491.

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The quantum-mechanical tunneling is often important in low-energy reactions, which involve motion of light nuclei, occurring in condensed phase. The potential energy profile for such processes is typically represented as a double-well potential along the reaction coordinate. In a potential of this type defining reaction probabilities, rigorously formulated only for unbound potentials in terms of the scattering states with incoming/outgoing scattering boundary conditions, becomes ambiguous. Based on the analysis of a rectangular double-well potential, a modified expression for the reaction prob
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Fillaux, François, Alain Cousson, and Matthias J. Gutmann. "Proton transfer across hydrogen bonds: From reaction path to Schrödinger's cat." Pure and Applied Chemistry 79, no. 6 (2007): 1023–39. http://dx.doi.org/10.1351/pac200779061023.

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We review recent studies of the interconversion mechanism of OH···O hydrogen-bonded centrosymmetric dimers through proton transfer in the prototype crystals of potassium hydrogen carbonate (KHCO3) and benzoic acid (C6H5COOH). The point at issue is whether the proton distributions at various temperatures arise from classical statistical mixtures of tautomers or quantum mechanical superposition states. A related issue is whether it is possible to probe a quantum superposition without inducing decoherence and classicality. We show that neutron diffraction can realize decoherence-free measurements
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Kariev, Alisher M., and Michael E. Green. "Quantum Calculations on Ion Channels: Why Are They More Useful Than Classical Calculations, and for Which Processes Are They Essential?" Symmetry 13, no. 4 (2021): 655. http://dx.doi.org/10.3390/sym13040655.

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There are reasons to consider quantum calculations to be necessary for ion channels, for two types of reasons. The calculations must account for charge transfer, and the possible switching of hydrogen bonds, which are very difficult with classical force fields. Without understanding charge transfer and hydrogen bonding in detail, the channel cannot be understood. Thus, although classical approximations to the correct force fields are possible, they are unable to reproduce at least some details of the behavior of a system that has atomic scale. However, there is a second class of effects that i
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Kalytka, Valery, Alexander Aliferov, Mikhail Korovkin, Ali Mehtiyev, and Perizat Madi. "Quantum properties of dielectric losses in nanometer layers of solid dielectrics at ultra-low temperatures." Proceedings of the Russian higher school Academy of sciences, no. 2 (July 21, 2021): 14–33. http://dx.doi.org/10.17212/1727-2769-2021-2-14-33.

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Using the methods of quasi-classical kinetic theory, continuum electrodynamics, and non-relativistic quantum theory, we construct and study the quantum kinetic equation of proton relaxation, which, together with the Poisson operator equation describes the mechanism of diffusion tunneling transport of hydrogen ions (protons) in the potential field of a crystal lattice perturbed by a polarizing field (quantum diffusion polarization) in crystals with hydrogen bonds. Using the apparatus of the density matrix (statistical matrix), by complete quantum-mechanical averaging of the polarization operato
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Monajemi, Hadieh, Sharifuddin Md. Zain, Toshimasa Ishida, and Wan Ahmad Tajuddin Wan Abdullah. "Quantum mechanical tunnelling through the catalytic effects of A2451 ribosomal residue during a stepwise peptide bond formation." Biochemistry and Cell Biology 97, no. 4 (2019): 497–503. http://dx.doi.org/10.1139/bcb-2018-0220.

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The search for the mechanism of ribosomal peptide bond formation is still ongoing. Even though the actual mechanism of peptide bod formation is still unknown, the dominance of proton transfer in this reaction is known for certain. Therefore, it is vital to take the quantum mechanical effects on proton transfer reaction into consideration; the effects of which were neglected in all previous studies. In this study, we have taken such effects into consideration using a semi-classical approach to the overall reaction mechanism. The M06-2X density functional with the 6-31++G(d,p) basis set was used
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Burbach, Günter, and Alarich Weiss. "Rotational Excitations and Tunneling of Nonequivalent Methyl Groups in Tetramethylstibonium Iodide as Studied by Nuclear Magnetic Resonance and Inelastic Neutron Scattering." Zeitschrift für Naturforschung A 46, no. 9 (1991): 759–69. http://dx.doi.org/10.1515/zna-1991-0904.

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Abstract Nuclear magnetic resonance (NMR) and inelastic neutron scattering techniques (INS) have been applied to study the rotational motions and methyl group tunneling in tetramethylstibonium iodide, [Sb(CH3)4 ] I, over er a wide temperature range. Parameters describing the [Sb(CH3)4]+ cation tumbling and the methyl group reorientation at high temperatures and quantum mechanical tunneling of the methyl groups at low temperatures were determined. The results for INS and NMR experiments at low temperatures can be explained in terms of two crystallographically inequivalent methyl groups CH3(1) a
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Reece, Steven Y., Justin M. Hodgkiss, JoAnne Stubbe, and Daniel G. Nocera. "Proton-coupled electron transfer: the mechanistic underpinning for radical transport and catalysis in biology." Philosophical Transactions of the Royal Society B: Biological Sciences 361, no. 1472 (2006): 1351–64. http://dx.doi.org/10.1098/rstb.2006.1874.

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Charge transport and catalysis in enzymes often rely on amino acid radicals as intermediates. The generation and transport of these radicals are synonymous with proton-coupled electron transfer (PCET), which intrinsically is a quantum mechanical effect as both the electron and proton tunnel. The caveat to PCET is that proton transfer (PT) is fundamentally limited to short distances relative to electron transfer (ET). This predicament is resolved in biology by the evolution of enzymes to control PT and ET coordinates on highly different length scales. In doing so, the enzyme imparts exquisite t
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Johannissen, Linus O., Nigel S. Scrutton, and Michael J. Sutcliffe. "The enzyme aromatic amine dehydrogenase induces a substrate conformation crucial for promoting vibration that significantly reduces the effective potential energy barrier to proton transfer." Journal of The Royal Society Interface 5, suppl_3 (2008): 225–32. http://dx.doi.org/10.1098/rsif.2008.0068.focus.

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The role of promoting vibrations in enzymic reactions involving hydrogen tunnelling is contentious. While models incorporating such promoting vibrations have successfully reproduced and explained experimental observations, it has also been argued that such vibrations are not part of the catalytic effect. In this study, we have employed combined quantum mechanical/molecular mechanical methods with molecular dynamics and potential energy surface calculations to investigate how enzyme and substrate motion affects the energy barrier to proton transfer for the rate-limiting H-transfer step in aroma
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Nicolaï, Béatrice, Gordon J. Kearley, Alain Cousson, et al. "Structure of manganese diacetate tetrahydrate and low-temperature methyl-group dynamics." Acta Crystallographica Section B Structural Science 57, no. 1 (2001): 36–44. http://dx.doi.org/10.1107/s0108768100014695.

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We have determined the crystal structure of manganese(II) diacetate tetrahydrate at 300 and 14 K by single-crystal neutron diffraction. Proton density distributions for each of the three crystallographically distinct methyl groups have been calculated by Fourier difference. At room temperature the observed densities are those of quasi-free rotors. At low temperature rather well localized protons are observed. Inelastic neutron scattering measurements performed with single crystals allow us to assign each of the three tunnelling lines to a particular crystal site. Classical molecular dynamics s
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Ghanbari, Elmira, Alireza Saatchi, Xiaowei Lei, and Digby D. Macdonald. "Studies on Pitting Corrosion of Al–Cu–Li Alloys Part III: Passivation Kinetics of AA2098–T851 Based on the Point Defect Model." Materials 12, no. 12 (2019): 1912. http://dx.doi.org/10.3390/ma12121912.

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In this paper, the passivation kinetics of AA2098–T851 was investigated by a fundamental theoretical interpretation of experimental results based on the mixed potential model (MPM). The steady state passive layer formed on the AA2098–T851 in NaHCO3 solution in a CO2 atmosphere upon potentiostatic stepping in the anodic direction followed by stepping in the opposite direction was explored. Potentials were selected in a way that both anodic passive dissolution of the metal and hydrogen evolution reaction (HER) occur, thereby requiring the MPM for interpretation. Optimization of the MPM on the ex
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Dissertations / Theses on the topic "Proton quantum mechanical tunneling"

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Wang, Lihui. "Quantum Mechanical Effects on MOSFET Scaling." Diss., Available online, Georgia Institute of Technology, 2006, 2006. http://etd.gatech.edu/theses/available/etd-07072006-111805/.

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Thesis (Ph. D.)--Electrical and Computer Engineering, Georgia Institute of Technology, 2007.<br>Philip First, Committee Member ; Ian F. Akyildiz, Committee Member ; Russell Dupuis, Committee Member ; James D. Meindl, Committee Chair ; Willianm R. Callen, Committee Member.
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Jenkinson, Richard I. "The quantum dynamics of proton transfer in the hydrogen bond." Thesis, University of Nottingham, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.299563.

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Uluisik, Rizvan C. "Effects of Temperature on the Kinetic Isotope Effects for Proton and Hydride Transfers in the Active Site Variant of Choline Oxidase Ser101Ala." Digital Archive @ GSU, 2013. http://digitalarchive.gsu.edu/chemistry_theses/56.

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Choline oxidase catalyzes the oxidation of choline to glycine betaine. The reaction includes betaine aldehyde as an intermediate. FAD is reduced by the alcohol substrate, betaine aldehyde intermediate and oxidized by molecular oxygen to give hydrogen peroxide. In this study, the Ser101Ala variant of choline oxidase was prepared to elucidate the contribution of the hydroxyl group of Ser101 in the proton and hydride transfer reactions for proper preorganization and reorganization of the active site towards quantum mechanical tunneling. The thermodynamic parameters associated with the enzyme-cata
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Quaye, Osbourne. "On the Preorganization of the Active Site of Choline Oxidase for Hydride Transfer and Tunneling Mechanism." Digital Archive @ GSU, 2009. http://digitalarchive.gsu.edu/chemistry_diss/46.

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Choline oxidase catalyzes the two-step oxidation of choline to glycine betaine, one of limited osmoprotectants, with the formation of betaine aldehyde as an enzyme bound intermediate. Glycine betaine accumulates in the cytoplasm of plants and bacteria as a defensive mechanism to withstand hyperosmolarity and elevated temperatures. This makes the genetic engineering of relevant plants which lack the property of salt accumulation of economic interest, and the biosynthetic pathway of the osmolyte a potential drug target in microbial infections. The reaction of alcohol oxidation occurs via a hydri
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Schleif, Tim [Verfasser], Wolfram [Gutachter] Sander, and Patrick [Gutachter] Nürnberger. "Investigating quantum mechanical tunneling in semibullvalenes and reactive intermediates by matrix isolation / Tim Schleif ; Gutachter: Wolfram Sander, Patrick Nürnberger ; Fakultät für Chemie und Biochemie." Bochum : Ruhr-Universität Bochum, 2020. http://d-nb.info/1202609066/34.

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Nadimi, Ebrahim. "Quantum Mechanical and Atomic Level ab initio Calculation of Electron Transport through Ultrathin Gate Dielectrics of Metal-Oxide-Semiconductor Field Effect Transistors." Doctoral thesis, Universitätsbibliothek Chemnitz, 2008. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-200800477.

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The low dimensions of the state-of-the-art nanoscale transistors exhibit increasing quantum mechanical effects, which are no longer negligible. Gate tunneling current is one of such effects, that is responsible for high power consumption and high working temperature in microprocessors. This in turn put limits on further down scaling of devices. Therefore modeling and calculation of tunneling current is of a great interest. This work provides a review of existing models for the calculation of the gate tunneling current in MOSFETs. The quantum mechanical effects are studied with a model, based o
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Shaffer, Myron Wayne. "I, evidence of a Quantum Mechanical Tunneling contribution to hydrogen atom transfer reactions of several triplet diaryl carbenes in toluene solution ; II, photochemistry and matrix spectroscopy of 6-azido-4,5,7-trifluoroindole and its implications.. /." The Ohio State University, 1988. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487590702990508.

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Hyatt, Thomas B. "Piezoresistive Nano-Composites: Characterization and Applications." BYU ScholarsArchive, 2010. https://scholarsarchive.byu.edu/etd/2175.

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Innovative multifunctional materials are essential to many new sensor applications. Piezoresistive nano-composites make up a promising class of such materials that have the potential to provide a measurable response to strain over a much wider range than typical strain gages. Commercial strain gages are currently dominated by metallic sensors with a useable range of a few percent strain at most. There are, however, many applications that would benefit from a reliable wide-range sensor. These might include the study of explosive behavior, instrumentation of flexible components, motion detection
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Barhoumi, Rabei. "Positioning and addressing single molecule magnets with an STM tip." Thesis, Strasbourg, 2019. https://publication-theses.unistra.fr/restreint/theses_doctorat/2019/BARHOUMI_Rabei_2019_ED182.pdf.

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Les aimants moléculaires de type TbPc2 avec leur anisotropie magnétique élevée associée à des temps de relaxation longs de l’aimantation sont de bons candidats pour le codage et l’enregistrement de l’information. Leur robustesse et leur propension à s’arranger en réseaux se prêtent bien à une étude de leur structure électronique et magnétique par STM/STS à très basse température (4.5 K). Dans ce travail de thèse, il a été possible de mettre en évidence un écrantage Kondo des électrons π et 4f de la molécule de TbPc2 par les électrons du substrat métallique. Les propriétés magnétiques de la mol
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Skone, Jonathan H. Hammes-Schiffer Sharon. "Quantum mechanical methods for calculating proton tunneling splittings and proton-coupled electron transfer vibronic couplings." 2008. http://www.etda.libraries.psu.edu/theses/approved/WorldWideIndex/ETD-2481/index.html.

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Books on the topic "Proton quantum mechanical tunneling"

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Quantum mechanical tunnelling and its applications. World Scientific, 1986.

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Levin, Frank S. Quantum Tunneling. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198808275.003.0014.

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Quantum tunneling, wherein a quanject has a non-zero probability of tunneling into and then exiting a barrier of finite width and height, is the subject of Chapter 13. The description for the one-dimensional case is extended to the barrier being inverted, which forms an attractive potential well. The first application of this analysis is to the emission of alpha particles from the decay of radioactive nuclei, where the alpha-nucleus attraction is modeled by a potential well and the barrier is the repulsive Coulomb potential. Excellent results are obtained. Ditto for the similar analysis of pro
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Quantum Mechanical Tunneling In Chemical Physics. Taylor & Francis Inc, 2013.

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Stuewer, Roger H. The Quantum-Mechanical Nucleus. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198827870.003.0005.

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Rutherford extended his satellite model to encompass an explanation of the alpha decay of radioactive nuclei, which was abruptly disproven in the summer of 1928 by Russian theoretical physicist George Gamow, while visiting Max Born’s institute in Göttingen, and simultaneously by English theoretical physicist Ronald Gurney and American theoretical physicist Edward Condon at Princeton University, who showed that alpha decay is a quantum-mechanical tunneling phenomenon. That December, Gamow, now in Bohr’s institute in Copenhagen, also conceived the liquid-drop model of the nucleus, which he prese
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Book chapters on the topic "Proton quantum mechanical tunneling"

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Jonson, M. "Tunneling Times in Quantum Mechanical Tunneling." In Quantum Transport in Semiconductors. Springer US, 1992. http://dx.doi.org/10.1007/978-1-4899-2359-2_10.

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Clarkson, Michael. "Quantum Mechanical Tunneling in a Causal Interpretation." In The Present Status of the Quantum Theory of Light. Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5682-0_34.

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Lobaugh, John, and Gregory A. Voth. "Quantum Mechanical Calculations of Tunneling Rates in Condensed Phase Systems." In Reaction Dynamics in Clusters and Condensed Phases. Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-011-0786-0_28.

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Kryachko, Eugene S. "The Origin of Spontaneous Point Tautomeric Mutations in DNA:Löwdin’s Mechanism of Proton Tunneling in DNA Base Pairs." In Fundamental World of Quantum Chemistry. Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-010-0113-7_48.

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Van de Roer, T. G. "Combined Quantum Mechanical-Classical Modeling of Double Barrier Resonant Tunneling Diodes." In Negative Differential Resistance and Instabilities in 2-D Semiconductors. Springer US, 1993. http://dx.doi.org/10.1007/978-1-4615-2822-7_30.

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Ogawa, Matsuto, and Tanroku Miyoshi. "Analysis of Gate Tunneling Current in MOS Structures using Quantum Mechanical Simulation." In Simulation of Semiconductor Processes and Devices 2001. Springer Vienna, 2001. http://dx.doi.org/10.1007/978-3-7091-6244-6_32.

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"Quantum Mechanical Tunneling." In Introduction to Quantum Mechanics. WORLD SCIENTIFIC, 2006. http://dx.doi.org/10.1142/9789812774101_0012.

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"Quantum Mechanical Tunneling." In Introduction to Quantum Mechanics. WORLD SCIENTIFIC, 2012. http://dx.doi.org/10.1142/9789814397759_0012.

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"Nonadiabatic Tunneling." In Quantum Mechanical Tunneling in Chemical Physics. CRC Press, 2013. http://dx.doi.org/10.1201/b14673-6.

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"Tunneling in Chemical Reactions." In Quantum Mechanical Tunneling in Chemical Physics. CRC Press, 2013. http://dx.doi.org/10.1201/b14673-10.

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Conference papers on the topic "Proton quantum mechanical tunneling"

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Alper, Cem, Pierpaolo Palestri, Jose L. Padilla, et al. "Efficient quantum mechanical simulation of band-to-band tunneling." In 2015 Joint International EUROSOI Workshop and International Conference on Ultimate Integration on Silicon (EUROSOI-ULIS). IEEE, 2015. http://dx.doi.org/10.1109/ulis.2015.7063793.

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Alper, Cem, Pierpaolo Palestri, Livio Lattanzio, Jose L. Padilla, and Adrian M. Ionescu. "Two dimensional quantum mechanical simulation of low dimensional tunneling devices." In ESSDERC 2014 - 44th European Solid State Device Research Conference. IEEE, 2014. http://dx.doi.org/10.1109/essderc.2014.6948791.

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Sarkar, Deblina, and Kaustav Banerjee. "Fundamental limitations of conventional-FET biosensors: Quantum-mechanical-tunneling to the rescue." In 2012 70th Annual Device Research Conference (DRC). IEEE, 2012. http://dx.doi.org/10.1109/drc.2012.6256950.

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Cahay, Marc M., T. Dichiaro, P. Thanikasalam, and Ramasubraman Venkatasubramanian. "Quantum-mechanical tunneling time and its relation to the Tsu-Esaki formula." In Semiconductors '92, edited by Gottfried H. Doehler and Emil S. Koteles. SPIE, 1992. http://dx.doi.org/10.1117/12.137589.

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Vandenberghe, William G., Bart Soree, Wim Magnus, Massimo V. Fischetti, Anne S. Verhulst, and Guido Groeseneken. "Two-dimensional quantum mechanical modeling of band-to-band tunneling in indirect semiconductors." In 2011 IEEE International Electron Devices Meeting (IEDM). IEEE, 2011. http://dx.doi.org/10.1109/iedm.2011.6131493.

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Anwar, A. F. M., Kuo-Wei Liu, and M. M. Jahan. "Study of localization using quantum-mechanical tunneling time and modeling of shot noise." In Semiconductors '92, edited by Gottfried H. Doehler and Emil S. Koteles. SPIE, 1992. http://dx.doi.org/10.1117/12.137598.

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Gabovich, A. M. "Dynamic Image Forces near Semiconductor-Vacuum Interfaces: Role of Quantum-Mechanical Corrections." In SCANNING TUNNELING MICROSCOPY/SPECTROSCOPY AND RELATED TECHNIQUES: 12th International Conference STM'03. AIP, 2003. http://dx.doi.org/10.1063/1.1639809.

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Li, Yiming, Shao-Ming Yu, and Jam-Wem Lee. "A Quantum Mechanical Corrected SPICE Model for Ultrathin Oxide MOSFETs’ Gate Tunneling Current Simulation." In 2004 International Conference on Solid State Devices and Materials. The Japan Society of Applied Physics, 2004. http://dx.doi.org/10.7567/ssdm.2004.a-10-3.

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Shawon, Md Jubayer, Arif Shahriar, M. R. C. Mahdy, Ayed Al Sayem, Golam Dastegir Al-Quaderi, and Md Saifur Rahman. "Quantum mechanical equivalent of electromagnetic band gap and perfect tunneling in multilayer semiconductor hetero-structures." In 2014 8th International Conference on Electrical and Computer Engineering (ICECE). IEEE, 2014. http://dx.doi.org/10.1109/icece.2014.7026852.

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Yao, Bojing, and Liang Pan. "Heat Transfer Induced by Electron Tunneling Between Two Metal Plates." In ASME 2019 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/imece2019-11365.

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Abstract We calculated the heat transfer caused by electron tunneling between two semi-infinite metal plates separated by a vacuum gap, which are made of the same material. The tunneling of electron is described by one dimensional quantum tunneling and its transmission coefficient. Sommerfeld model is used to derive the math expression of electron motion. Based on calculation results, we find that when the gap distance is below 1 nm, electron tunneling induced heat transfer starts to be considerable, which could exceed near-filed radiative heat transfer.
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